Information card for entry 4083133

Structure parameters

• Formula: C26 H29.5 Cl F6 N3.5 P Rh S
• Calculated formula: C26 H29.5 Cl F6 N3.5 P Rh S
• SMILES: [Rh]12345([S](c6ccccc6)Cn6[n]1nc(c6)c1ccccc1)(Cl)[c]1([c]2([c]4([c]5([c]31C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Catalyst Activation with Cp*RhIII/IrIII‒1,2,3-Triazole-Based Organochalcogen Ligand Complexes: Transfer Hydrogenation via Loss of Cp* andN-MethylmorpholineN-Oxide Based vs Oppenauer-Type Oxidation
• Authors of publication: Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Mukherjee, Goutam; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2341
• a: 20.192 ± 0.003 Å
• b: 12.519 ± 0.002 Å
• c: 25.039 ± 0.004 Å
• α: 90°
• β: 110.217 ± 0.003°
• γ: 90°
• Cell volume: 5939.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No